N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C24H19BrClN5O7S — CID 137059969

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19BrClN5O7S/c1-13-3-6-16(11-19(13)31(34)35)39(36,37)30(20-10-15(26)5-8-21(20)38-2)12-22(32)28-29-23-17-9-14(25)4-7-18(17)27-24(23)33/h3-11,27,33H,12H2,1-2H3/b29-28+
InChIKeyRNIWEWLNEVDVFQ-ZQHSETAFSA-N
MW636.87 g/mol
LogP6.02
Rot. Bonds8

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 137059969) has the molecular formula C24H19BrClN5O7S and a molecular weight of 636.87 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID137059969
Molecular FormulaC24H19BrClN5O7S
Molecular Weight636.87 g/mol
Exact Mass634.99
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19BrClN5O7S/c1-13-3-6-16(11-19(13)31(34)35)39(36,37)30(20-10-15(26)5-8-21(20)38-2)12-22(32)28-29-23-17-9-14(25)4-7-18(17)27-24(23)33/h3-11,27,33H,12H2,1-2H3/b29-28+
InChIKeyRNIWEWLNEVDVFQ-ZQHSETAFSA-N
XLogP6.02
TPSA167.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 137107683
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126174547
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898068
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083435
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345505
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2948060
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 43898010

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 137059969) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is RNIWEWLNEVDVFQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H19BrClN5O7S/c1-13-3-6-16(11-19(13)31(34)35)39(36,37)30(20-10-15(26)5-8-21(20)38-2)12-22(32)28-29-23-17-9-14(25)4-7-18(17)27-24(23)33/h3-11,27,33H,12H2,1-2H3/b29-28+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 636.87 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 137059969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).